SCHEMBL9877425

SCHEMBL9877425

O=C(NCCc1cccs1)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.60

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 3/20 0.53
SMN1; SMN2 Q16637 4/20 0.53
NPC1 O15118 2/20 0.53
MAPT P10636 1/20 0.53
HTT P42858 1/20 0.53
L3MBTL1 Q9Y468 1/20 0.53
THRB P10828 1/20 0.52
DPP8 Q6V1X1 1/20 0.49
DPP9 Q86TI2 1/20 0.49
ALDH1A1 P00352 3/20 0.47
LMNA P02545 1/20 0.47
POLB P06746 1/20 0.44
GAA P10253 1/20 0.44
TP53 P04637 1/20 0.44
HPGD P15428 1/20 0.44

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL11100083 0.93 DPP8 (0.52) RAB9ASMN1; SMN2NPC1MAPTHTT
SCHEMBL10500161 0.85 DPP8 (0.58) RAB9ASMN1; SMN2MAPTHTTDPP8
SCHEMBL19623112 0.82 SMN1; SMN2 (0.64) RAB9ASMN1; SMN2NPC1MAPTHTT
SCHEMBL11514795 0.79 RAB9A (0.65) RAB9ASMN1; SMN2MAPTL3MBTL1THRB
SCHEMBL11161416 0.79 DPP8 (0.55) RAB9ASMN1; SMN2MAPTHTTDPP8
SCHEMBL9878155 0.78 RAB9A (0.48) RAB9ASMN1; SMN2NPC1MAPTHTT
SCHEMBL9878075 0.77 DPP8 (0.54) RAB9ASMN1; SMN2MAPTHTTDPP8
SCHEMBL6397529 0.77 DPP8 (0.54) RAB9ASMN1; SMN2MAPTHTTDPP8
SCHEMBL10916785 0.77 DPP8 (0.54) RAB9ASMN1; SMN2MAPTHTTDPP8
SCHEMBL10825508 0.77 DPP8 (0.54) RAB9ASMN1; SMN2MAPTHTTDPP8

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4992542-A Thienamycin antibiotics MERCK & CO., INC. (US) 1991-02-12 US disclosed
EP-0001628-B1 3-SUBSTITUTED-6-SUBSTITUTED-7-OXO-1-AZABICYCLO (3.2.0)-HEPT-2-ENE-2-CARBOXYLIC ACID, ITS PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING IT MERCK & CO. INC. (US) 1984-01-18 EP disclosed
EP-0010317-B1 6-, 1- AND 2-SUBSTITUTED-1-CARBAPEN-2-EM-3-CARBOXYLIC ACIDS, PROCESSES FOR THE PREPARATION OF SUCH COMPOUNDS AND PHARMACEUTICAL COMPOSITION COMPRISING SUCH COMPOUNDS MERCK & CO. INC. (US) 1983-12-21 EP disclosed
US-4347368-A ANTIBIOTICS MERCK & CO., INC. (US) 1982-08-31 US disclosed
US-4269873-A PENICILLIN DERIVATIVES MERCK & CO., INC. (US) 1981-05-26 US disclosed
US-4232036-A 6-, 1- and 2-Substituted-1-carbadethiapen-2-em-3-carboxylic acids MERCK & CO., INC. (US) 1980-11-04 US disclosed
EP-0017992-A1 2-Substituted-6-substituted-1-carbadethiapen-2-em-3-carboxylic acids, processes for preparing them, antibiotic pharmaceutical compositions containing same and process for preparing intermediates MERCK & CO. INC. (US) 1980-10-29 EP disclosed
EP-0010317-A1 6-, 1- and 2-substituted-1-carbapen-2-em-3-carboxylic acids, processes for the preparation of such compounds and pharmaceutical composition comprising such compounds MERCK & CO. INC. (US) 1980-04-30 EP disclosed
EP-0001628-A1 3-Substituted-6-substituted-7-oxo-1-azabicyclo (3.2.0)-hept-2-ene-2-carboxylic acid, its preparation and pharmaceutical compositions containing it MERCK & CO. INC. (US) 1979-05-02 EP disclosed